At the beginning of the 21st century, electronic-structure theory has matured to a degree that allows for accurate phase prediction and computational characterization of various kinds of materials; in particular, elemental metals adopting whatever allotropic structure, various intermetallic compounds, and other complex metal-rich phases. [...
Recent progress in the application of first principles theory to the electronic structure of transit...
ABINIT allows one to study, from first-principles, systems made of electrons and nuclei (e.g. period...
In the past thirty years, the use of scientific computing has become pervasive in all disciplines: c...
At the beginning of the 21st century, electronic-structure theory has matured to a degree that allow...
The term “first-principles calculations” is a synonym for the numerical determination of the electro...
If done with sufficient care, present day a priori theory yields calculated enthalpies of formation ...
Parameter-free electronic structure approaches are now being used to predict chemical order, and to ...
We present a brief report on the methods of solid state physics (electronic structure, statistical t...
Application of first-principles electronic structure calculations to construction of phase diagrams ...
The subject treated in this communication has already been published in several places so that we ju...
We report a comprehensive study of the binary systems of the platinum-group metals with the transiti...
As the recent climate problems are getting worse year after year, the demands for clean energy mater...
The physical properties of crystalline solid materials are determined by the electronic structure at...
Materials atomic structure, ground-state and physical properties as well as their chemical reactivit...
First principles calculations have become one of the main computational methods in condensed matter ...
Recent progress in the application of first principles theory to the electronic structure of transit...
ABINIT allows one to study, from first-principles, systems made of electrons and nuclei (e.g. period...
In the past thirty years, the use of scientific computing has become pervasive in all disciplines: c...
At the beginning of the 21st century, electronic-structure theory has matured to a degree that allow...
The term “first-principles calculations” is a synonym for the numerical determination of the electro...
If done with sufficient care, present day a priori theory yields calculated enthalpies of formation ...
Parameter-free electronic structure approaches are now being used to predict chemical order, and to ...
We present a brief report on the methods of solid state physics (electronic structure, statistical t...
Application of first-principles electronic structure calculations to construction of phase diagrams ...
The subject treated in this communication has already been published in several places so that we ju...
We report a comprehensive study of the binary systems of the platinum-group metals with the transiti...
As the recent climate problems are getting worse year after year, the demands for clean energy mater...
The physical properties of crystalline solid materials are determined by the electronic structure at...
Materials atomic structure, ground-state and physical properties as well as their chemical reactivit...
First principles calculations have become one of the main computational methods in condensed matter ...
Recent progress in the application of first principles theory to the electronic structure of transit...
ABINIT allows one to study, from first-principles, systems made of electrons and nuclei (e.g. period...
In the past thirty years, the use of scientific computing has become pervasive in all disciplines: c...
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